Published November 15, 2007
| Version v1
Journal article
Electronic and magnetic properties of beryllium oxide with 3d impurities from first-principles calculations
- 1. Ural State Technical University, Ekaterinburg 620002 (Russian Federation)
- 2. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg GSP-145, 620041 (Russian Federation)
Description
The ab initio VASP-PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into series of magnetic and non-magnetic materials with various functional properties
Availability note (English)
Available from http://dx.doi.org/10.1016/j.physb.2007.06.017Additional details
Identifiers
- DOI
- 10.1016/j.physb.2007.06.017;
- PII
- S0921-4526(07)00464-4;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 400
- Journal Issue
- 1-2
- Journal Page Range
- p. 47-52
- ISSN
- 0921-4526
- CODEN
- PHYBE3
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39051611
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- APPROXIMATIONS; BERYLLIUM OXIDES; DOPED MATERIALS; ELECTRONIC STRUCTURE; IMPURITIES; IONS; LEAD COMPOUNDS; MAGNETIC MATERIALS; MAGNETIC PROPERTIES; METALS; OXYGEN COMPOUNDS; TANTALUM COMPOUNDS; YTTERBIUM COMPOUNDS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; BERYLLIUM COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; CHARGED PARTICLES; ELEMENTS; MATERIALS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; RARE EARTH COMPOUNDS; REFRACTORY METAL COMPOUNDS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Copyright
- Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.